NPASS drugs

Drug Information

Drug ID:	NPD1748
Drug Name:
Molecular Formula:	C15H21N3O4S
Canonical SMILES:	C[C@H]([C@H]1C(=O)N2[C@@H]1CC(=C2C(=O)O)S[C@H]1CCN(C1)C(=N)C)O
Standard InCHI:	InChI=1S/C15H21N3O4S/c1-7(19)12-10-5-11(13(15(21)22)18(10)14(12)20)23-9-3-4-17(6-9)8(2)16/h7,9-10,12,16,19H,3-6H2,1-2H3,(H,21,22)/t7-,9+,10-,12-/m1/s1
Standard InCHIKey:	TYMABNNERDVXID-DLYFRVTGSA-N
Max Developmental Stage:	Approved
Max Developmental Stage Source:	TTD

Structural Similarity Between NPASS Natural Products and NPD1748

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.

Range	Similarity Score Range
0-0.1	56
0.1-0.2	952
0.2-0.3	17847
0.3-0.4	10404
0.4-0.5	1396
0.5-0.6	225
0.6-0.7	9
0.7-0.8	0
0.8-0.85	0
0.85-0.9	1
0.9-0.95	0
0.95-1	0

Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Similarity Level	Similarity Score	Natural Product ID
High Similarity	0.8772	NPC59249
Remote Similarity	0.6457	NPC471259
Remote Similarity	0.6391	NPC288109
Remote Similarity	0.6341	NPC144780
Remote Similarity	0.6299	NPC471260
Remote Similarity	0.627	NPC188785
Remote Similarity	0.626	NPC117829
Remote Similarity	0.625	NPC471261
Remote Similarity	0.622	NPC471258
Remote Similarity	0.6131	NPC470788
Remote Similarity	0.5952	NPC471257
Remote Similarity	0.5931	NPC41162
Remote Similarity	0.5912	NPC473819
Remote Similarity	0.5852	NPC147238
Remote Similarity	0.5827	NPC17581
Remote Similarity	0.5827	NPC476155
Remote Similarity	0.5816	NPC315188
Remote Similarity	0.5814	NPC474985
Remote Similarity	0.5746	NPC296143
Remote Similarity	0.5735	NPC476875
Remote Similarity	0.5725	NPC103391
Remote Similarity	0.5725	NPC472536
Remote Similarity	0.5725	NPC50694
Remote Similarity	0.5725	NPC474984
Remote Similarity	0.5714	NPC470300
Remote Similarity	0.5693	NPC474995
Remote Similarity	0.5683	NPC296043
Remote Similarity	0.5682	NPC476877
Remote Similarity	0.5682	NPC80439
Remote Similarity	0.5682	NPC173690
Remote Similarity	0.5682	NPC279833
Remote Similarity	0.5667	NPC471256
Remote Similarity	0.5655	NPC471263
Remote Similarity	0.5655	NPC309525
Remote Similarity	0.5645	NPC193386
Remote Similarity	0.5643	NPC201968
Remote Similarity	0.5643	NPC329216
Remote Similarity	0.5639	NPC64168
Remote Similarity	0.5617	NPC475342
Remote Similarity	0.5606	NPC475149
Remote Similarity	0.5606	NPC471097

Drug Structure

NPD1748 OpenBabel08211701082D 26 28 0 0 1 0 0 0 0 0999 V2000 -0.4483 1.6730 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.3500 -3.3572 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.4706 -5.0334 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.4487 -5.2413 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3090 -1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -1.2796 -3.6321 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.7071 0.7071 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 -2.9432 -4.2707 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -0.3660 -4.0388 0.0000 C 0 0 1 0 0 0 0 0 0 0 0 0 0.0000 -1.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 0.5000 -2.5388 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 0.0000 0.0000 0.0000 C 0 0 2 0 0 0 0 0 0 0 0 0 1.3090 -1.9511 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 0.0000 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 2.2601 -2.2601 0.0000 C 0 0 0 0 0 0 0 0 0 0 0 0 -3.5310 -5.0797 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.9487 -4.3752 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 1.0000 -1.0000 0.0000 N 0 0 0 0 0 0 0 0 0 0 0 0 -1.6730 0.4483 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 1.7071 0.7071 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 2.4680 -3.2382 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 3.0032 -1.5909 0.0000 O 0 0 0 0 0 0 0 0 0 0 0 0 0.5000 -3.5388 0.0000 S 0 0 0 0 0 0 0 0 0 0 0 0 -4.5255 -4.9752 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 -2.3801 1.1554 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 3.9543 -1.9000 0.0000 H 0 0 0 0 0 0 0 0 0 0 0 0 2 8 1 0 0 0 0 3 4 1 0 0 0 0 3 9 1 0 0 0 0 4 17 1 0 0 0 0 5 11 1 0 0 0 0 6 9 1 0 0 0 0 6 17 1 0 0 0 0 7 1 1 6 0 0 0 7 19 1 0 0 0 0 8 16 2 0 0 0 0 8 17 1 0 0 0 0 9 23 1 1 0 0 0 10 5 1 6 0 0 0 10 12 1 0 0 0 0 10 18 1 0 0 0 0 11 13 2 0 0 0 0 11 23 1 0 0 0 0 12 7 1 1 0 0 0 12 14 1 0 0 0 0 13 15 1 0 0 0 0 13 18 1 0 0 0 0 14 18 1 0 0 0 0 14 20 2 0 0 0 0 15 21 2 0 0 0 0 15 22 1 0 0 0 0 16 24 1 0 0 0 0 19 25 1 0 0 0 0 22 26 1 0 0 0 0 M END $$$$

External Identifiers

TTD	DNAP001423
DrugBank
ChEMBL
IUPHAR/BPS
PharmaGKB
KEGG Drug
PubChem CID	72015
ChEBI
CAS Number

Drug Properties

Molecular Weight	339.13
ALogP	-1.8906
MLogP	2.23
XLogP	0.748
HDA	7
HBD	3
Rotatable Bonds	9
TPSA	130.23
RO5 Violation	0